1.0 2020-03-25 16:07:05 UTC 2020-05-11 19:21:41 UTC BMDB0096720 PC(O-22:3(10Z,13Z,16Z)/22:3(10Z,13Z,16Z)) 1-Docosatrienyl-2-(10Z,13Z,16Z-docosatrienoyl)-sn-glycero-3-phosphocholine Gpcho(22:3/22:3) Gpcho(22:3n6/22:3n6) Gpcho(22:3W6/22:3W6) Gpcho(44:6) Lecithin PC Ae C44:6 PC(22:3/22:3) PC(22:3n6/22:3n6) PC(22:3W6/22:3W6) PC(44:6) PC(O-44:6) Phosphatidylcholine(22:3/22:3) Phosphatidylcholine(22:3n6/22:3n6) Phosphatidylcholine(22:3W6/22:3W6) Phosphatidylcholine(44:6) 1-(10Z,13Z,16Z-Docosatrienyl)-2-(10Z,13Z,16Z-docosatrienoyl)-sn-glycero-3-phosphocholine PC(o-22:3(10Z,13Z,16Z)/22:3(10Z,13Z,16Z)) C52H94NO7P 876.279 875.676790879 (2-{[(2R)-3-[(10Z,13Z,16Z)-docosa-10,13,16-trien-1-yloxy]-2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium (2-{[(2R)-3-[(10Z,13Z,16Z)-docosa-10,13,16-trien-1-yloxy]-2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium [H][C@@](COCCCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC InChI=1S/C52H94NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-47-57-49-51(50-59-61(55,56)58-48-46-53(3,4)5)60-52(54)45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14-17,20-23,26-29,51H,6-13,18-19,24-25,30-50H2,1-5H3/b16-14-,17-15-,22-20-,23-21-,28-26-,29-27-/t51-/m1/s1 QZMFOSCFDWPISC-KQHSIIGPSA-N belongs to the class of organic compounds known as 1-alkyl,2-acylglycero-3-phosphocholines. These are glycerophosphocholines that carry exactly one acyl chain attached to the glycerol moiety through an ester linkage at the O2-position, and one alkyl chain attached through an ether linkage at the O1-position. Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines 1-alkyl,2-acylglycero-3-phosphocholines Amines Carbonyl compounds Carboxylic acid esters Dialkyl ethers Dialkyl phosphates Fatty acid esters Glycerol ethers Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Organic salts Organopnictogen compounds Phosphocholines Tetraalkylammonium salts 1-alkyl,2-acylglycero-3-phosphocholine Aliphatic acyclic compound Alkyl phosphate Amine Carbonyl group Carboxylic acid derivative Carboxylic acid ester Dialkyl ether Dialkyl phosphate Ether Fatty acid ester Fatty acyl Glycerol ether Hydrocarbon derivative Monocarboxylic acid or derivatives Organic nitrogen compound Organic oxide Organic oxygen compound Organic phosphoric acid derivative Organic salt Organonitrogen compound Organooxygen compound Organopnictogen compound Phosphocholine Phosphoric acid ester Quaternary ammonium salt Tetraalkylammonium salt Aliphatic acyclic compounds logp 7.12 ALOGPS logs -7.47 ALOGPS logp 11.66 ChemAxon pka_strongest_acidic 1.86 ChemAxon pka_strongest_basic -4.1 ChemAxon iupac (2-{[(2R)-3-[(10Z,13Z,16Z)-docosa-10,13,16-trien-1-yloxy]-2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium ChemAxon average_mass 876.279 ChemAxon mono_mass 875.676790879 ChemAxon smiles [H][C@@](COCCCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC ChemAxon formula C52H94NO7P ChemAxon inchi InChI=1S/C52H94NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-47-57-49-51(50-59-61(55,56)58-48-46-53(3,4)5)60-52(54)45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14-17,20-23,26-29,51H,6-13,18-19,24-25,30-50H2,1-5H3/b16-14-,17-15-,22-20-,23-21-,28-26-,29-27-/t51-/m1/s1 ChemAxon inchikey QZMFOSCFDWPISC-KQHSIIGPSA-N ChemAxon polar_surface_area 94.12 ChemAxon refractivity 278.02 ChemAxon polarizability 108.79 ChemAxon rotatable_bond_count 46 ChemAxon acceptor_count 4 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon number_of_rings 0 ChemAxon bioavailability 0 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::MsMs 2427406 Specdb::MsMs 2427407 Specdb::MsMs 2427408 Specdb::MsMs 2510854 Specdb::MsMs 2510855 Specdb::MsMs 2510856 Specdb::MsMs 2602685 Specdb::MsMs 2602686 Specdb::MsMs 2602687 All Tissues Wishart DS, Feunang YD, Marcu A, Guo AC, Liang K, Vazquez-Fresno R, Sajed T, Johnson D, Li C, Karu N, Sayeeda Z, Lo E, Assempour N, Berjanskii M, Singhal S, Arndt D, Liang Y, Badran H, Grant J, Serra-Cayuela A, Liu Y, Mandal R, Neveu V, Pon A, Knox C, Wilson M, Manach C, Scalbert A: HMDB 4.0: the human metabolome database for 2018. Nucleic Acids Res. 2018 Jan 4;46(D1):D608-D617. doi: 10.1093/nar/gkx1089. 29140435 53481769 FDB029457